N-[(1R,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide

C26H38N6O2 — CID 11225102

IUPACN-[(1R,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide
SMILESCC(=O)N1CCN(CCN2[C@@H]3CC[C@H]2CC(NC(=O)c2nn(C(C)C)c4ccccc24)C3)CC1
InChIInChI=1S/C26H38N6O2/c1-18(2)32-24-7-5-4-6-23(24)25(28-32)26(34)27-20-16-21-8-9-22(17-20)31(21)15-12-29-10-13-30(14-11-29)19(3)33/h4-7,18,20-22H,8-17H2,1-3H3,(H,27,34)/t20?,21-,22+
InChIKeyZQMXTDPQEHZTBG-FRIKZZABSA-N
MW466.63 g/mol
LogP2.51
Rot. Bonds6

About N-[(1R,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide

N-[(1R,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide (PubChem CID 11225102) has the molecular formula C26H38N6O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is N-[(1R,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide
PubChem CID11225102
Molecular FormulaC26H38N6O2
Molecular Weight466.63 g/mol
Exact Mass466.31
IUPAC NameN-[(1R,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide
SMILESCC(=O)N1CCN(CCN2[C@@H]3CC[C@H]2CC(NC(=O)c2nn(C(C)C)c4ccccc24)C3)CC1
InChIInChI=1S/C26H38N6O2/c1-18(2)32-24-7-5-4-6-23(24)25(28-32)26(34)27-20-16-21-8-9-22(17-20)31(21)15-12-29-10-13-30(14-11-29)19(3)33/h4-7,18,20-22H,8-17H2,1-3H3,(H,27,34)/t20?,21-,22+
InChIKeyZQMXTDPQEHZTBG-FRIKZZABSA-N
XLogP2.51
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1R,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide with MolForge

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Related Compounds

N-((1S)-1-(Aminocarbonyl)-2-methylpropyl)-1-((4-fluorophenyl)methyl)-1H-indazole-3-carboxamide
CID 58124325
(3H)granisetron
CID 3510
Apinaca
CID 57404063
Brl 43694A
CID 65264
AB-Pinaca
CID 71301472
Adb-butinaca
CID 155907792
5F-Cumyl-PINACA
CID 86274158
AB-Chminaca
CID 44206133
Granisetron (JAN/USAN/INN)
CID 5284566
N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-pentyl-1H-indazole-3-carboxamide
CID 86567422
methyl (1-(5-fluoropentyl)-1H-indazole-3-carbonyl)valinate
CID 119025812
MDMB-4en-PINACA
CID 155804661

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide?
The IUPAC name of N-[(1R,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide (CID 11225102) is N-[(1R,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide.
What is the SMILES notation for N-[(1R,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide?
The canonical SMILES for N-[(1R,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide is CC(=O)N1CCN(CCN2[C@@H]3CC[C@H]2CC(NC(=O)c2nn(C(C)C)c4ccccc24)C3)CC1.
What is the InChIKey of N-[(1R,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide?
The InChIKey is ZQMXTDPQEHZTBG-FRIKZZABSA-N. The full InChI is InChI=1S/C26H38N6O2/c1-18(2)32-24-7-5-4-6-23(24)25(28-32)26(34)27-20-16-21-8-9-22(17-20)31(21)15-12-29-10-13-30(14-11-29)19(3)33/h4-7,18,20-22H,8-17H2,1-3H3,(H,27,34)/t20?,21-,22+.
What are the key properties of N-[(1R,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide?
N-[(1R,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide has a molecular weight of 466.63 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide is sourced from PubChem (CID 11225102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).